methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate

C18H34O5Si — CID 25058806

IUPACmethyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C18H34O5Si/c1-13(23-24(8,9)17(2,3)4)15-12-14(10-11-16(19)20-7)21-18(5,6)22-15/h10-11,13-15H,12H2,1-9H3/b11-10-/t13-,14+,15+/m0/s1
InChIKeyDAEYJHYMQWYFAO-RKAJMMIPSA-N
MW358.55 g/mol
LogP4.04
Rot. Bonds5

About methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate

methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 25058806) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID25058806
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Namemethyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C18H34O5Si/c1-13(23-24(8,9)17(2,3)4)15-12-14(10-11-16(19)20-7)21-18(5,6)22-15/h10-11,13-15H,12H2,1-9H3/b11-10-/t13-,14+,15+/m0/s1
InChIKeyDAEYJHYMQWYFAO-RKAJMMIPSA-N
XLogP4.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate (CID 25058806) is methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate is COC(=O)/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is DAEYJHYMQWYFAO-RKAJMMIPSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-13(23-24(8,9)17(2,3)4)15-12-14(10-11-16(19)20-7)21-18(5,6)22-15/h10-11,13-15H,12H2,1-9H3/b11-10-/t13-,14+,15+/m0/s1.
What are the key properties of methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate?
methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 358.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 25058806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).